NP-MRD: Showing NP-Card for (Z,Z,Z)-1,8,11,14-Heptadecatetraene (NP0046508)

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Record Information

Version

2.0

Created at

2022-03-17 20:04:24 UTC

Updated at

2022-03-17 20:04:24 UTC

NP-MRD ID

NP0046508

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(Z,Z,Z)-1,8,11,14-Heptadecatetraene

Description

(Z,Z,Z)-1,8,11,14-Heptadecatetraene is found in Arctium lappa, Centaurea calcitrapa, Centaurea montana, Centaurea phrygia, Cheirolophus canariensis, Cirsium arvense, Cirsium canum, Cirsium helenioides, Marrubium parviflorum, Pelargonium endlicherianum, Rhaponticum carthamoides and Silphium perfoliatum.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221372D          

 17 16  0  0  0  0            999 V2000
   -0.3829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046508

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15-

> <INCHI_KEY>
JXRNMQDTJAQLAQ-UTZXOHNXSA-N

> <FORMULA>
C17H28

> <MOLECULAR_WEIGHT>
232.4042

> <EXACT_MASS>
232.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.79171066630377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.631640251333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.4131

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.715  -7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.715  -5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.619  -4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.619  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.619  -8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.619  -9.597   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.715 -10.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.048  -9.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.382 -10.367   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
Heptadeca-1,8,11,14-tetraene	MeSH
Aplotaxene	MeSH

Chemical Formula

C₁₇H₂₈

Average Mass

232.4042 Da

Monoisotopic Mass

232.21910 Da

IUPAC Name

(8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene

Traditional Name

(8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene

CAS Registry Number

10482-53-8

SMILES

CC\C=C/C\C=C/C\C=C/CCCCCC=C

InChI Identifier

InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15-

InChI Key

JXRNMQDTJAQLAQ-UTZXOHNXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arctium lappa	LOTUS Database	35616633
Carthamus tinctorius	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Centaurea calcitrapa	LOTUS Database	35616633
Centaurea montana	LOTUS Database	35616633
Centaurea phrygia	LOTUS Database	35616633
Cheirolophus canariensis	LOTUS Database	35616633
Cirsium arvense	LOTUS Database	35616633
Cirsium canum	LOTUS Database	35616633
Cirsium helenioides	LOTUS Database	35616633
Marrubium parviflorum	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Rhaponticum carthamoides	LOTUS Database	35616633
Silphium perfoliatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkatetraenes. These are acyclic hydrocarbons that contain exactly four carbon-to-carbon double bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Olefins

Direct Parent

Alkatetraenes

Alternative Parents

Unsaturated aliphatic hydrocarbons

Substituents

Alkatetraene
Unsaturated aliphatic hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkatetraene (CHEBI:81167 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.8	ALOGPS
logP	6.63	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	83.41 m³·mol⁻¹	ChemAxon
Polarizability	30.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004745

KNApSAcK ID

C00048320

Chemspider ID

Not Available

KEGG Compound ID

C17535

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352710

PDB ID

Not Available

ChEBI ID

81167

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (Z,Z,Z)-1,8,11,14-Heptadecatetraene (NP0046508)

MOL for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

3D MOL for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

3D SDF for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

3D-SDF for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

PDB for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

3D PDB for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

SMILES for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

INCHI for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

Structure for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)

3D Structure for NP0046508 ((Z,Z,Z)-1,8,11,14-Heptadecatetraene)